CID 603657

85068-32-2

Structural Information

Molecular Formula

C₁₀H₅F₆N

SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC#N

InChI

InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2

InChIKey

YXGWYBUKRTYHJM-UHFFFAOYSA-N

Compound name

2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 177
Patents: 253.03262 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.03990	143.8
[M+Na]+	276.02184	154.9
[M-H]-	252.02534	140.2
[M+NH4]+	271.06644	159.1
[M+K]+	291.99578	151.0
[M+H-H2O]+	236.02988	127.7
[M+HCOO]-	298.03082	155.8
[M+CH3COO]-	312.04647	205.2
[M+Na-2H]-	274.00729	147.5
[M]+	253.03207	131.6
[M]-	253.03317	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe